6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene

C59H40 — CID 143932339

IUPAC6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene
SMILESCC1C=CC=C(C2(c3ccccc3)c3cc4c(cc3-c3c2ccc2ccccc32)C(c2ccccc2)(c2ccccc2)c2cc3ccc5cccc6ccc(c2-4)c3c56)C1
InChIInChI=1S/C59H40/c1-37-15-13-25-45(33-37)59(44-23-9-4-10-24-44)50-32-30-38-16-11-12-26-46(38)56(50)48-35-51-49(36-52(48)59)57-47-31-29-40-18-14-17-39-27-28-41(55(47)54(39)40)34-53(57)58(51,42-19-5-2-6-20-42)43-21-7-3-8-22-43/h2-32,34-37H,33H2,1H3
InChIKeyIEQPQZZQPNUHNX-UHFFFAOYSA-N
MW748.97 g/mol
LogP14.94
Rot. Bonds4

About 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene

6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene (PubChem CID 143932339) has the molecular formula C59H40 and a molecular weight of 748.97 g/mol. Its IUPAC name is 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene.

Molecular Properties

Compound Name6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene
PubChem CID143932339
Molecular FormulaC59H40
Molecular Weight748.97 g/mol
Exact Mass748.31
IUPAC Name6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene
SMILESCC1C=CC=C(C2(c3ccccc3)c3cc4c(cc3-c3c2ccc2ccccc32)C(c2ccccc2)(c2ccccc2)c2cc3ccc5cccc6ccc(c2-4)c3c56)C1
InChIInChI=1S/C59H40/c1-37-15-13-25-45(33-37)59(44-23-9-4-10-24-44)50-32-30-38-16-11-12-26-46(38)56(50)48-35-51-49(36-52(48)59)57-47-31-29-40-18-14-17-39-27-28-41(55(47)54(39)40)34-53(57)58(51,42-19-5-2-6-20-42)43-21-7-3-8-22-43/h2-32,34-37H,33H2,1H3
InChIKeyIEQPQZZQPNUHNX-UHFFFAOYSA-N
XLogP14.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene with MolForge

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Related Compounds

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CID 91259088
9-[9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenyl-7-[2-phenyl-2-[4-(4-phenylphenyl)phenyl]ethyl]fluoren-4-yl]carbazole
CID 145302856
5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.025,30]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24(33),25,27,29,31,34-heptadecaene
CID 58261583
6,16-dinaphthalen-2-yl-9,9-diphenylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;hexane
CID 144772560
9-(10-naphthalen-1-ylanthracen-9-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034390
2-(7,7-diphenylbenzo[g]fluoren-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123985149
9-(3-bromophenyl)-7-(7,7-diphenylbenzo[g]fluoren-9-yl)benzo[c]carbazole
CID 118349490
7-(4-methylphenyl)-7-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
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9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
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CID 140963936
CID 140963936

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene?
The IUPAC name of 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene (CID 143932339) is 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene.
What is the SMILES notation for 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene?
The canonical SMILES for 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene is CC1C=CC=C(C2(c3ccccc3)c3cc4c(cc3-c3c2ccc2ccccc32)C(c2ccccc2)(c2ccccc2)c2cc3ccc5cccc6ccc(c2-4)c3c56)C1.
What is the InChIKey of 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene?
The InChIKey is IEQPQZZQPNUHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40/c1-37-15-13-25-45(33-37)59(44-23-9-4-10-24-44)50-32-30-38-16-11-12-26-46(38)56(50)48-35-51-49(36-52(48)59)57-47-31-29-40-18-14-17-39-27-28-41(55(47)54(39)40)34-53(57)58(51,42-19-5-2-6-20-42)43-21-7-3-8-22-43/h2-32,34-37H,33H2,1H3.
What are the key properties of 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene?
6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene has a molecular weight of 748.97 g/mol, XLogP of 14.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylcyclohexa-1,3-dien-1-yl)-6,20,20-triphenylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3(19),4,7(16),8,10,12,14,17,22,24,26(34),27,29,31-hexadecaene is sourced from PubChem (CID 143932339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).